material

Rh2O3

ID:

mp-1716

DOI:

10.17188/1192363


Tags: Rhodium oxide - HP Rhodium oxide (2/3) Rhodium oxide - HT, HP Dirhodium trioxide - (Rh2O3-II)-type

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.090 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.024 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.97 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
RhO2 + Rh
Band Gap
0.559 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.001 160.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.003 86.0
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.023 232.8
NaCl (mp-22862) <1 1 1> <0 1 1> 0.023 337.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.028 86.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.034 143.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.034 160.9
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.039 48.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.039 28.7
AlN (mp-661) <1 0 0> <0 0 1> 0.047 172.1
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.053 143.4
KCl (mp-23193) <1 1 0> <0 1 0> 0.058 116.4
PbS (mp-21276) <1 1 1> <0 1 0> 0.081 310.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.081 271.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.085 223.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.100 201.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.101 143.4
MgO (mp-1265) <1 1 0> <0 1 0> 0.101 77.6
Ni (mp-23) <1 1 0> <0 1 0> 0.103 155.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.105 120.7
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.114 62.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.115 279.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.116 86.0
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.123 38.8
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.132 241.2
Mg (mp-153) <1 1 0> <0 0 1> 0.135 28.7
InP (mp-20351) <1 1 1> <0 1 0> 0.136 310.4
Si (mp-149) <1 0 0> <1 0 0> 0.139 120.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.143 200.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.146 120.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.148 86.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.149 120.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.150 321.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.155 86.0
Mg (mp-153) <1 1 1> <1 0 0> 0.159 120.7
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.165 55.9
PbSe (mp-2201) <1 0 0> <1 1 1> 0.182 314.1
AlN (mp-661) <1 0 1> <0 1 0> 0.183 194.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.186 315.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.194 86.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.197 86.0
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.205 337.7
PbS (mp-21276) <1 1 0> <0 1 0> 0.211 155.2
AlN (mp-661) <0 0 1> <0 0 1> 0.213 86.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.217 247.0
BN (mp-984) <0 0 1> <1 0 0> 0.217 120.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.228 114.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.229 241.3
GaSb (mp-1156) <1 0 0> <1 1 1> 0.238 314.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.254 125.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
379 139 204 0 0 0
139 374 144 0 0 0
204 144 371 0 0 0
0 0 0 92 0 0
0 0 0 0 131 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.7 -1.9 0 0 0
-0.7 3.3 -0.9 0 0 0
-1.9 -0.9 4.1 0 0 0
0 0 0 10.9 0 0
0 0 0 0 7.7 0
0 0 0 0 0 10.7
Shear Modulus GV
106 GPa
Bulk Modulus KV
233 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Rh_pv
Final Energy/Atom
-6.5697 eV
Corrected Energy
-139.8217 eV
-139.8217 eV = -131.3943 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647368
  • 181830
  • 21045
  • 41534

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)